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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing:
branches/mmeineke/OOPSE/libBASS/Globals.hpp (file contents), Revision 377 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
trunk/OOPSE/libBASS/Globals.hpp (file contents), Revision 659 by tim, Thu Jul 31 15:38:08 2003 UTC

# Line 2 | Line 2
2   #define __GLOBALS_H__
3  
4   #include <cstdlib>
5 + #include <vector>
6  
7   #include "BASS_interface.h"
8   #include "Component.hpp"
9   #include "LinkedCommand.hpp"
10   #include "MakeStamps.hpp"
11  
12 + using namespace std;
13 +
14   class Globals{
15    
16   public:
# Line 26 | Line 29 | class Globals{ (public)
29    char*  getForceField( void )      { return force_field; }
30    int    getNComponents( void )     { return n_components; }
31    double getTargetTemp( void )      { return target_temp; }
32 +  double getTargetPressure( void )  { return target_pressure; }
33 +  double getQmass( void )           { return q_mass; }
34 +  double getTauThermostat( void )   { return tau_thermostat; }
35 +  double getTauBarostat( void )     { return tau_barostat; }
36    char*  getEnsemble( void )        { return ensemble; }
37    double getDt( void )              { return dt; }
38    double getRunTime( void )         { return run_time; }
# Line 42 | Line 49 | class Globals{ (public)
49    double getStatusTime( void )      { return status_time; }
50    double getThermalTime( void )     { return thermal_time; }
51    double getDielectric( void )      { return dielectric; }
52 <  double getRRF( void)              { return rRF; }
52 >  double getECR( void)              { return ecr; }
53 >  double getEST( void)              { return est; }
54    int    getTempSet( void )         { return tempSet; }
55    int    getPBC( void )             { return usePBC;}
56 +  int    getUseRF( void )           { return useRF;}
57    char*  getMixingRule( void)       { return mixingRule;}
58 +  double getZConsTime(void)         { return zcons_time;}
59 +  vector<int> getIndexOfAllZConsMols(void){ return zconsMolIndex;}
60    
61    short int haveInitialConfig( void ) { return have_initial_config; }
62    short int haveFinalConfig( void )   { return have_final_config; }
# Line 58 | Line 69 | class Globals{ (public)
69    short int haveSampleTime( void )    { return have_sample_time; }
70    short int haveStatusTime( void )    { return have_status_time; }
71    short int haveThermalTime( void )   { return have_thermal_time; }
72 <  short int haveRRF( void )           { return have_rrf; }
72 >  short int haveECR( void )           { return have_ecr; }
73 >  short int haveEST( void )           { return have_est; }
74    short int haveDielectric( void )    { return have_dielectric; }
75    short int haveTempSet( void )       { return have_tempSet; }
76 +  short int haveTargetPressure( void ){ return have_target_pressure; }
77 +  short int haveQmass( void )         { return have_q_mass; }
78 +  short int haveTauThermostat( void ) { return have_tau_thermostat;}
79 +  short int haveTauBarostat( void )   { return have_tau_barostat;}
80 +  short int haveZConsTime(void)       { return have_zcons_time;}
81 +  short int haveIndexOfAllZConsMols() { return have_index_of_all_zcons_mols;}
82 +
83    
84    /* other accessors */
85    Component** getComponents( void ) { return components; }
# Line 80 | Line 99 | class Globals{ (public)
99    char force_field[100];
100    int n_components;
101    double target_temp;
102 +  double target_pressure;
103    char ensemble[100];
104    char mixingRule[100];
105    double dt;
# Line 93 | Line 113 | class Globals{ (public)
113    double sample_time;
114    double status_time;
115    double thermal_time;
116 <  double rRF;
116 >  double ecr;
117 >  double est;
118    double dielectric;
119    int tempSet;
120    int usePBC;
121 +  int useRF;
122 +  double q_mass;
123 +  double tau_thermostat;
124 +  double tau_barostat;
125 +  double zcons_time;
126 +  vector<int> zconsMolIndex;
127  
128    //required arguments
129    short int have_force_field, have_n_components, have_target_temp;
130 <  short int have_ensemble, have_dt, have_run_time;
130 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
131    
132    // optional arguments
133    short int have_initial_config, have_final_config, have_n_mol;
134    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
135 <  short int have_sample_time, have_status_time, have_rrf, have_dielectric;
136 <  short int have_tempSet, have_thermal_time;
137 <  
135 >  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
136 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
137 >  short int have_tau_thermostat, have_tau_barostat;
138 >  short int have_zcons_time, have_index_of_all_zcons_mols;  
139  
140   };
141  

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